d-Elemene

d-Elemene
Compound Structure:
Synonyms: (4S,5S)-4-ethenyl-4-methyl-1-propan-2-yl-5-prop-1-en-2-ylcyclohexene; d-Elemene
Compound ID: NMPC-960
PubChem ID:

156582221

Molecular Formula: C15H24
Canonical SMILES: CC(C)C1=CCC(C(C1)C(=C)C)(C)C=C
InChIKey: IXXIEBPQRNRTQY-LSDHHAIUSA-N
About the compound:

Elemenes, including the specific compound d-Elemene, are naturally occurring chemical substances found in a variety of plants, and they fall under the category of sesquiterpenes. The elemenes, which include α-, β-, γ-, and δ-elemene, are structural isomers of each other and are classified as sesquiterpenes. These compounds are significant for contributing to the floral scents of certain plants and are also utilized as pheromones by various insect species. Among these, d-Elemene is particularly notable for its occurrence in medicinal plants such as Curcuma wenyujin, drawing significant scientific interest. It has demonstrated anti-proliferative properties against several types of cancer cells in laboratory settings, functioning as an inhibitor of Rho kinase. Clinical research conducted in China has indicated its potential utility as a complementary therapy in cancer treatment. However, there has been skepticism from Western medical professionals regarding the quality of these studies. Moreover, there is a distinct lack of data from randomized controlled trials to substantiate its efficacy in treating lung cancer[1].

References 

1. Wikipedia's "Elemene" article for general information on Elemenes, https://en.wikipedia.org/wiki/Elemene.


Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

5

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

3

Exact Mass

204.187800766 g/mol

Monoisotopic Mass

204.187800766 g/mol

Topological Polar Surface Area

0²

Heavy Atom Count

15

Formal Charge

0

Complexity

293

Isotope Atom Count

0

Defined Atom Stereocenter Count

2

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem

Source Species: Mezoneuron benthamianum
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